CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192900_s0 (106398)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey SGRJYGRCAPBLSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.2114

PSA 46.53

MR 69.1158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.55176

PM7_Total_Energy_ev -2998.13547

PM7_Electronic_Energy_ev -21901.56057

PM7_Dipole_Debye 6.29786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 262.85

PM7_COSMO_Volue_cubic_ang 310.06

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.5579970113085624

OPENEYE_Name (3~{a}~{S},4~{a}~{R},8~{S},8~{a}~{S},9~{a}~{S})-8-hydroxy-5,8~{a}-dimethyl-3-methylene-4,4~{a},7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one

SMILES C1=C(C2CC3C(=C)C(=O)OC3CC2(C(C1)O)C)C

Canonical_SMILES CC1=CC[C@@H]([C@@]2([C@@H]1C[C@@H]1[C@H](C2)OC(=O)C1=C)C)O

InChI 1/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12-,13-,15-/m0/s1

AuxInfo 1/0/N:14,5,15,1,6,7,8,2,3,10,9,11,12,4,13,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;;;s2s7;s3s7;s8s10;s6;s8s9s12;s2;s13;d4;s4s11;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:;.8671,-.5065,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;.0051,1.0096,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;3.4868,-.0107,0;3.4876,.9907,0;.8772,1.5129,0;1.7499,1.0008,0;.8626,-1.5065,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;-.2444,2.8563,0;-.4343,-.2478,0;4.4123,-1.6434,0;5.2362,-1.3764,0;-.4876,.9245,0;-.1651,1.4798,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;2.1785,.2427,0;3.0548,.2411,0;3.542,1.4877,0;1.2004,1.8944,0;1.3626,-1.5087,0;.3626,-1.5042,0;.8604,-2.0065,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;-.0722,3.3257,0;

Duplicates ChEBI192900_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192900_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192900_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192900_s0.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	SGRJYGRCAPBLSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.2114
PSA	46.53
MR	69.1158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.55176
PM7_Total_Energy_ev	-2998.13547
PM7_Electronic_Energy_ev	-21901.56057
PM7_Dipole_Debye	6.29786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	262.85
PM7_COSMO_Volue_cubic_ang	310.06
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.5579970113085624
OPENEYE_Name	(3~{a}~{S},4~{a}~{R},8~{S},8~{a}~{S},9~{a}~{S})-8-hydroxy-5,8~{a}-dimethyl-3-methylene-4,4~{a},7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one
SMILES	C1=C(C2CC3C(=C)C(=O)OC3CC2(C(C1)O)C)C
Canonical_SMILES	CC1=CC[C@@H]([C@@]2([C@@H]1C[C@@H]1[C@H](C2)OC(=O)C1=C)C)O
InChI	1/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12-,13-,15-/m0/s1
AuxInfo	1/0/N:14,5,15,1,6,7,8,2,3,10,9,11,12,4,13,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;;;s2s7;s3s7;s8s10;s6;s8s9s12;s2;s13;d4;s4s11;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:;.8671,-.5065,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;.0051,1.0096,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;3.4868,-.0107,0;3.4876,.9907,0;.8772,1.5129,0;1.7499,1.0008,0;.8626,-1.5065,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;-.2444,2.8563,0;-.4343,-.2478,0;4.4123,-1.6434,0;5.2362,-1.3764,0;-.4876,.9245,0;-.1651,1.4798,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;2.1785,.2427,0;3.0548,.2411,0;3.542,1.4877,0;1.2004,1.8944,0;1.3626,-1.5087,0;.3626,-1.5042,0;.8604,-2.0065,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;-.0722,3.3257,0;
Duplicates	ChEBI192900_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192900_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192900_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192900_s0.sdf